return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for HCO (Formyl radical)

using model chemistry: B2PLYP/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at B2PLYP/6-31G**
 hartrees
Energy at 0K-113.748677
Energy at 298.15K 
HF Energy-113.649074
Nuclear repulsion energy26.283039
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B2PLYP/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 2719 2719 89.41 147.44 0.33 0.50
2 A' 1906 1906 59.46 13.44 0.41 0.59
3 A' 1140 1140 33.94 14.31 0.74 0.85

Unscaled Zero Point Vibrational Energy (zpe) 2882.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2882.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B2PLYP/6-31G**
ABC
23.73279 1.46965 1.38395

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.592 0.000
H2 -0.868 1.220 0.000
O3 0.062 -0.596 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.12221.1881
H21.12222.0402
O31.18812.0402

picture of Formyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 O3 124.010
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.139      
2 H 0.116      
3 O -0.255      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.883 1.295 0.000 1.567
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.182 -0.963 -0.001
y -0.963 -11.353 -0.002
z -0.001 -0.002 -10.657
Traceless
 xyz
x -0.177 -0.963 -0.001
y -0.963 -0.434 -0.002
z -0.001 -0.002 0.611
Polar
3z2-r21.222
x2-y20.172
xy-0.963
xz-0.001
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.669 -0.374 0.000
y -0.374 2.543 0.000
z 0.000 0.000 1.102


<r2> (average value of r2) Å2
<r2> 14.151
(<r2>)1/2 3.762